| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -762.0426497 | -762.2096705 | 0.1670208 | 0.0000000 | 762.2096705 | ||||||
| cm-1 | 36.8 | 58.1 | -21.3 | ||||||||
| eV | -20736.235 | 0.005 | -20736.230 | -20740.780 | 0.007 | -20740.773 | 4.545 | -0.003 | 4.542 | 0.000 | 20740.780 |